1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea

C41H70N6O2 — CID 139955043

IUPAC1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCCN(CCCC)CNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCN(CCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C41H70N6O2/c1-5-9-13-15-17-19-31-46(29-11-7-3)34-42-40(48)44-38-25-21-36(22-26-38)33-37-23-27-39(28-24-37)45-41(49)43-35-47(30-12-8-4)32-20-18-16-14-10-6-2/h21-28H,5-20,29-35H2,1-4H3,(H2,42,44,48)(H2,43,45,49)
InChIKeyNUZJBDDBFRZKIJ-UHFFFAOYSA-N
MW679.05 g/mol
LogP10.36
Rot. Bonds28

About 1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139955043) has the molecular formula C41H70N6O2 and a molecular weight of 679.05 g/mol. Its IUPAC name is 1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID139955043
Molecular FormulaC41H70N6O2
Molecular Weight679.05 g/mol
Exact Mass678.56
IUPAC Name1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCCN(CCCC)CNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCN(CCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C41H70N6O2/c1-5-9-13-15-17-19-31-46(29-11-7-3)34-42-40(48)44-38-25-21-36(22-26-38)33-37-23-27-39(28-24-37)45-41(49)43-35-47(30-12-8-4)32-20-18-16-14-10-6-2/h21-28H,5-20,29-35H2,1-4H3,(H2,42,44,48)(H2,43,45,49)
InChIKeyNUZJBDDBFRZKIJ-UHFFFAOYSA-N
XLogP10.36
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.05
LogP ≤ 510.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956217
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954855
1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
1-[2-[methyl(octyl)amino]ethyl]-3-[4-[[4-[2-[methyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954194
3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955530
4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139955611
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
3-[heptyl(methyl)amino]-N-[4-[[4-[3-[heptyl(methyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954498
1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455

Frequently Asked Questions

What is the IUPAC name of 1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 139955043) is 1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea is CCCCCCCCN(CCCC)CNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCN(CCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is NUZJBDDBFRZKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70N6O2/c1-5-9-13-15-17-19-31-46(29-11-7-3)34-42-40(48)44-38-25-21-36(22-26-38)33-37-23-27-39(28-24-37)45-41(49)43-35-47(30-12-8-4)32-20-18-16-14-10-6-2/h21-28H,5-20,29-35H2,1-4H3,(H2,42,44,48)(H2,43,45,49).
What are the key properties of 1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 679.05 g/mol, XLogP of 10.36, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139955043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).